1,7-bis(4-hydroxyphenyl)heptan-3-one

C19H22O3 — CID 14608480

IUPAC1,7-bis(4-hydroxyphenyl)heptan-3-one
SMILESO=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,21-22H,1-4,7,10H2
InChIKeyQUHYUSAHBDACNG-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.01
Rot. Bonds8

About 1,7-bis(4-hydroxyphenyl)heptan-3-one

1,7-bis(4-hydroxyphenyl)heptan-3-one (PubChem CID 14608480) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1,7-bis(4-hydroxyphenyl)heptan-3-one.

Molecular Properties

Compound Name1,7-bis(4-hydroxyphenyl)heptan-3-one
PubChem CID14608480
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name1,7-bis(4-hydroxyphenyl)heptan-3-one
SMILESO=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,21-22H,1-4,7,10H2
InChIKeyQUHYUSAHBDACNG-UHFFFAOYSA-N
XLogP4.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-hydroxyphenyl)heptan-3-one?
The IUPAC name of 1,7-bis(4-hydroxyphenyl)heptan-3-one (CID 14608480) is 1,7-bis(4-hydroxyphenyl)heptan-3-one.
What is the SMILES notation for 1,7-bis(4-hydroxyphenyl)heptan-3-one?
The canonical SMILES for 1,7-bis(4-hydroxyphenyl)heptan-3-one is O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1.
What is the InChIKey of 1,7-bis(4-hydroxyphenyl)heptan-3-one?
The InChIKey is QUHYUSAHBDACNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,21-22H,1-4,7,10H2.
What are the key properties of 1,7-bis(4-hydroxyphenyl)heptan-3-one?
1,7-bis(4-hydroxyphenyl)heptan-3-one has a molecular weight of 298.38 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-hydroxyphenyl)heptan-3-one is sourced from PubChem (CID 14608480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).